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AURORAFEINCHEMIE-ZINC04064751

 MMsINC code: MMs00465341
Type: Neutral
Formula: C18H29N3O6
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCC(CC1)C(=O)NCC(O)=O
InChI:   InChI=1/C18H29N3O6/c1-18(2,3)27-17(26)21-8-4-5-13(21)16(25)20-9-6-12(7-10-20)15(24)19-11-14(22)23/h12-13H,4-11H2,1-3H3,(H,19,24)(H,22,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=62.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.445 g/mol  logS: -1.8118  SlogP: 0.8253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572809  Sterimol/B1: 2.34192  Sterimol/B2: 3.26821  Sterimol/B3: 4.13343
  Sterimol/B4: 7.42257  Sterimol/L: 20.3775 
 
 Surface and Volume Properties
  Accessible surface: 665.384  Positive charged surface: 485.871  Negative charged surface: 179.513  Volume: 361.75
  Hydrophobic surface: 433.392  Hydrophilic surface: 231.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00465342
AURORAFEINCHEMIE-ZINC04064751